(4-nitrophenyl)methyl (6S,7R)-3-(1-acetyloxyethyl)-5,8-dioxo-7-[(2-phenoxyacetyl)amino]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C26H25N3O10S — CID 54501144

About (4-nitrophenyl)methyl (6S,7R)-3-(1-acetyloxyethyl)-5,8-dioxo-7-[(2-phenoxyacetyl)amino]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

(4-nitrophenyl)methyl (6S,7R)-3-(1-acetyloxyethyl)-5,8-dioxo-7-[(2-phenoxyacetyl)amino]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 54501144) has the molecular formula C26H25N3O10S and a molecular weight of 571.56 g/mol. Its IUPAC name is (4-nitrophenyl)methyl (6S,7R)-3-(1-acetyloxyethyl)-5,8-dioxo-7-[(2-phenoxyacetyl)amino]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: (4-nitrophenyl)methyl (6S,7R)-3-(1-acetyloxyethyl)-5,8-dioxo-7-[(2-phenoxyacetyl)amino]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 54501144
• Molecular Formula: C26H25N3O10S
• Molecular Weight: 571.56 g/mol
• Exact Mass: 571.13
• IUPAC Name: (4-nitrophenyl)methyl (6S,7R)-3-(1-acetyloxyethyl)-5,8-dioxo-7-[(2-phenoxyacetyl)amino]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: CC(=O)OC(C)C1=C(C(=O)OCc2ccc([N+](=O)[O-])cc2)N2C(=O)[C@@H](NC(=O)COc3ccccc3)[C@@H]2S(=O)C1
• InChI: InChI=1S/C26H25N3O10S/c1-15(39-16(2)30)20-14-40(36)25-22(27-21(31)13-37-19-6-4-3-5-7-19)24(32)28(25)23(20)26(33)38-12-17-8-10-18(11-9-17)29(34)35/h3-11,15,22,25H,12-14H2,1-2H3,(H,27,31)/t15?,22-,25+,40?/m1/s1
• InChIKey: YCMXEADLEQWVNM-SRKJGAQWSA-N
• XLogP: 1.34
• TPSA: 171.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	571.56
LogP ≤ 5	1.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl)methyl (6S,7R)-3-(1-acetyloxyethyl)-5,8-dioxo-7-[(2-phenoxyacetyl)amino]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The IUPAC name of (4-nitrophenyl)methyl (6S,7R)-3-(1-acetyloxyethyl)-5,8-dioxo-7-[(2-phenoxyacetyl)amino]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 54501144) is (4-nitrophenyl)methyl (6S,7R)-3-(1-acetyloxyethyl)-5,8-dioxo-7-[(2-phenoxyacetyl)amino]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

What is the SMILES notation for (4-nitrophenyl)methyl (6S,7R)-3-(1-acetyloxyethyl)-5,8-dioxo-7-[(2-phenoxyacetyl)amino]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The canonical SMILES for (4-nitrophenyl)methyl (6S,7R)-3-(1-acetyloxyethyl)-5,8-dioxo-7-[(2-phenoxyacetyl)amino]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is CC(=O)OC(C)C1=C(C(=O)OCc2ccc([N+](=O)[O-])cc2)N2C(=O)[C@@H](NC(=O)COc3ccccc3)[C@@H]2S(=O)C1.

What is the InChIKey of (4-nitrophenyl)methyl (6S,7R)-3-(1-acetyloxyethyl)-5,8-dioxo-7-[(2-phenoxyacetyl)amino]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The InChIKey is YCMXEADLEQWVNM-SRKJGAQWSA-N. The full InChI is InChI=1S/C26H25N3O10S/c1-15(39-16(2)30)20-14-40(36)25-22(27-21(31)13-37-19-6-4-3-5-7-19)24(32)28(25)23(20)26(33)38-12-17-8-10-18(11-9-17)29(34)35/h3-11,15,22,25H,12-14H2,1-2H3,(H,27,31)/t15?,22-,25+,40?/m1/s1.

What are the key properties of (4-nitrophenyl)methyl (6S,7R)-3-(1-acetyloxyethyl)-5,8-dioxo-7-[(2-phenoxyacetyl)amino]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

(4-nitrophenyl)methyl (6S,7R)-3-(1-acetyloxyethyl)-5,8-dioxo-7-[(2-phenoxyacetyl)amino]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 571.56 g/mol, XLogP of 1.34, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (4-nitrophenyl)methyl (6S,7R)-3-(1-acetyloxyethyl)-5,8-dioxo-7-[(2-phenoxyacetyl)amino]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 54501144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).